(1S,5R)-3-[(3-chlorophenyl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 639098
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(Cl)ccc1)CC1CCC1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H25ClN2O/c20-17-6-2-5-15(9-17)10-21-12-16-7-8-18(13-21)22(19(16)23)11-14-3-1-4-14/h2,5-6,9,14,16,18H,1,3-4,7-8,10-13H2/t16-,18+/m0/s1
• InChIKey: DTPUYIBMYAXJKN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chlorophenyl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chlorophenyl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chlorobenzyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6365806
• LogD (pH = 7.4): 3.2157748
• Log P: 3.501503
• 摩尔折射率: 93.4932 cm^3
• 极化性: 36.67443 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4